[3-(9-methyldecoxycarbonyloxy)cyclohexyl] 5-methylhexyl carbonate

C26H48O6 — CID 23066524

IUPAC[3-(9-methyldecoxycarbonyloxy)cyclohexyl] 5-methylhexyl carbonate
SMILESCC(C)CCCCCCCCOC(=O)OC1CCCC(OC(=O)OCCCCC(C)C)C1
InChIInChI=1S/C26H48O6/c1-21(2)14-9-7-5-6-8-11-18-29-25(27)31-23-16-13-17-24(20-23)32-26(28)30-19-12-10-15-22(3)4/h21-24H,5-20H2,1-4H3
InChIKeyDGVDQABWJMLIIG-UHFFFAOYSA-N
MW456.66 g/mol
LogP7.82
Rot. Bonds16

About [3-(9-methyldecoxycarbonyloxy)cyclohexyl] 5-methylhexyl carbonate

[3-(9-methyldecoxycarbonyloxy)cyclohexyl] 5-methylhexyl carbonate (PubChem CID 23066524) has the molecular formula C26H48O6 and a molecular weight of 456.66 g/mol. Its IUPAC name is [3-(9-methyldecoxycarbonyloxy)cyclohexyl] 5-methylhexyl carbonate.

Molecular Properties

Compound Name[3-(9-methyldecoxycarbonyloxy)cyclohexyl] 5-methylhexyl carbonate
PubChem CID23066524
Molecular FormulaC26H48O6
Molecular Weight456.66 g/mol
Exact Mass456.35
IUPAC Name[3-(9-methyldecoxycarbonyloxy)cyclohexyl] 5-methylhexyl carbonate
SMILESCC(C)CCCCCCCCOC(=O)OC1CCCC(OC(=O)OCCCCC(C)C)C1
InChIInChI=1S/C26H48O6/c1-21(2)14-9-7-5-6-8-11-18-29-25(27)31-23-16-13-17-24(20-23)32-26(28)30-19-12-10-15-22(3)4/h21-24H,5-20H2,1-4H3
InChIKeyDGVDQABWJMLIIG-UHFFFAOYSA-N
XLogP7.82
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.66
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [3-(9-methyldecoxycarbonyloxy)cyclohexyl] 5-methylhexyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(9-methyldecoxycarbonyloxy)cyclohexyl] 5-methylhexyl carbonate?
The IUPAC name of [3-(9-methyldecoxycarbonyloxy)cyclohexyl] 5-methylhexyl carbonate (CID 23066524) is [3-(9-methyldecoxycarbonyloxy)cyclohexyl] 5-methylhexyl carbonate.
What is the SMILES notation for [3-(9-methyldecoxycarbonyloxy)cyclohexyl] 5-methylhexyl carbonate?
The canonical SMILES for [3-(9-methyldecoxycarbonyloxy)cyclohexyl] 5-methylhexyl carbonate is CC(C)CCCCCCCCOC(=O)OC1CCCC(OC(=O)OCCCCC(C)C)C1.
What is the InChIKey of [3-(9-methyldecoxycarbonyloxy)cyclohexyl] 5-methylhexyl carbonate?
The InChIKey is DGVDQABWJMLIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O6/c1-21(2)14-9-7-5-6-8-11-18-29-25(27)31-23-16-13-17-24(20-23)32-26(28)30-19-12-10-15-22(3)4/h21-24H,5-20H2,1-4H3.
What are the key properties of [3-(9-methyldecoxycarbonyloxy)cyclohexyl] 5-methylhexyl carbonate?
[3-(9-methyldecoxycarbonyloxy)cyclohexyl] 5-methylhexyl carbonate has a molecular weight of 456.66 g/mol, XLogP of 7.82, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(9-methyldecoxycarbonyloxy)cyclohexyl] 5-methylhexyl carbonate is sourced from PubChem (CID 23066524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).